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MMsINC code: MMs01692389

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[nH+]1ccn(c1)CCCNc1nc2c(cccc2)c(c1)-c1ccccc1

InChI:

InChI=1/C21H20N4/c1-2-7-17(8-3-1)19-15-21(24-20-10-5-4-9-18(19)20)23-11-6-13-25-14-12-22-16-25/h1-5,7-10,12,14-16H,6,11,13H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4005 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -4.97747	SlogP: 4.286	Reactive groups: 0

Topological Properties
Globularity: 0.0470425	Sterimol/B1: 2.4224	Sterimol/B2: 3.62817	Sterimol/B3: 3.69862
Sterimol/B4: 10.0188	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 632.56	Positive charged surface: 465.852	Negative charged surface: 162.27	Volume: 340.75
Hydrophobic surface: 476.431	Hydrophilic surface: 156.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01692390
ENAMINE-ZINC06651722